4Q4L

Crystal structure of an ATP synthase subunit beta 1 (F1-B1) from Burkholderia thailandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	45.420, 97.990, 127.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.1959
Rwork	0.194
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oaa
RMSD bond length	0.011
RMSD bond angle	1.465
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.045	0.019	0.541
Number of reflections	29756	379	2161
<I/σ(I)>	22.69	53.4	3.49
Completeness [%]	99.9	93.1	99.9
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	ButhA.17369.c.A1.PW35952 at 19.9 mg/mL with 1 mM MnCl2 and 1 mM ATPgS against PACT screen condition B5, 0.1 M MIB buffer pH 8.0, 25% PEG 1500 with 20% ethylene glycol as cryo-protectant, crystal tracking ID 242856b5, unique tracking ID ppm0-6, VAPOR DIFFUSION, SITTING DROP, temperature 289K